-
-
The GB computation works fine but for the PB it is stuck at 0 frames and prints the following note in the console:
> Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG …
-
Dear @ChrisRackauckas:
As discussed on slack I have some issues converting Matlab code that uses ode15s to use an equivalent `DifferentialEquations.jl` solver. The code in question is
https://ib…
-
### Bug summary
Hi everyone,
I am trying to run gmx_MMPBSA on a DNA-aptamer-ligand trajectory obtained in Gromacs using the CHARMM ff. I successfully ran the calculations using the complex trajec…
-
Ticket Title: "Epic Workflow Generator: Transforming Workflows Through Self-Reflection and Creative Iterations"
Ticket Description:
We propose the creation of an innovative and transformative proj…
-
### Bug summary
i am running multi trajectory mmpbsa calculations using gmx_MMPBSA. i keep getting this error
### Terminal output
```bash
$ gmx_MMPBSA -O -i mmpbsa.in -cs mmpbsa.tpr -ci index_c.ndx…
-
### Bug summary
error performing quasi harmonic calculation
error shows both without 'temperature' key in input and when adding 'temperature' key to inputfile.
Also calling gmx_MMPBSA with or wi…
-
When I run the case Inlet_test/DiffGrid, the screen print the followed words(I have run the Inlet_test/Coupled successfully):
the error is:
GET_SPARSE - error while opening file: /data/home/wan…
-
To make a `Pattern` independent from a specific `Drumkit` some intermediate property is required to map between them.
In this issue I would like to discuss the naming and implementation of the prop…
-